PC-Compounds ::= { { id { id cid 123807 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { cl, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 24 }, aid2 { 25, 11, 14, 12, 43, 13, 44, 20, 45, 11, 21, 24, 15, 23, 41, 22, 24, 21, 25, 23, 25, 12, 26, 13, 27, 14, 28, 20, 29, 16, 17, 30, 18, 31, 32, 19, 33, 34, 19, 35, 36, 37, 38, 39, 40, 22, 23, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 2, top 6, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 20, below 29, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -14997, 10, -4 }, { 33672, 10, -4 }, { 31358, 10, -4 }, { 52476, 10, -4 }, { 47398, 10, -4 }, { 12512, 10, -4 }, { -33139, 10, -4 }, { -4508, 10, -4 }, { 421, 10, -4 }, { -23554, 10, -4 }, { 26231, 10, -4 }, { 3392, 10, -3 }, { 48241, 10, -4 }, { 47028, 10, -4 }, { -46654, 10, -4 }, { -52704, 10, -4 }, { -55882, 10, -4 }, { -57355, 10, -4 }, { -59457, 10, -4 }, { 488, 10, -2 }, { 1246, 10, -4 }, { -9183, 10, -4 }, { -21971, 10, -4 }, { 8524, 10, -4 }, { -12423, 10, -4 }, { 25678, 10, -4 }, { 31501, 10, -4 }, { 55278, 10, -4 }, { 53946, 10, -4 }, { -46852, 10, -4 }, { -45813, 10, -4 }, { -61419, 10, -4 }, { -65022, 10, -4 }, { -51369, 10, -4 }, { -49691, 10, -4 }, { -665, 10, -2 }, { -69751, 10, -4 }, { -52895, 10, -4 }, { 4126, 10, -3 }, { 58732, 10, -4 }, { -31512, 10, -4 }, { 15486, 10, -4 }, { 21875, 10, -4 }, { 61497, 10, -4 }, { 38553, 10, -4 } }, y { { 39871, 10, -4 }, { -7997, 10, -4 }, { 1938, 10, -3 }, { 15074, 10, -4 }, { -32126, 10, -4 }, { -1844, 10, -4 }, { -5359, 10, -4 }, { -1553, 10, -3 }, { 1906, 10, -3 }, { 15936, 10, -4 }, { 2561, 10, -4 }, { 6122, 10, -4 }, { 3969, 10, -4 }, { -8295, 10, -4 }, { -205, 10, -4 }, { 543, 10, -4 }, { -10013, 10, -4 }, { -13684, 10, -4 }, { -20443, 10, -4 }, { -21391, 10, -4 }, { 5895, 10, -4 }, { -2772, 10, -4 }, { 2692, 10, -4 }, { -14634, 10, -4 }, { 2319, 10, -3 }, { 10981, 10, -4 }, { -71, 10, -3 }, { 2892, 10, -4 }, { -7932, 10, -4 }, { 9499, 10, -4 }, { 4257, 10, -4 }, { 7207, 10, -4 }, { -4839, 10, -4 }, { -1458, 10, -3 }, { -19079, 10, -4 }, { -13689, 10, -4 }, { -23963, 10, -4 }, { -29181, 10, -4 }, { -22687, 10, -4 }, { -22007, 10, -4 }, { -15285, 10, -4 }, { -22867, 10, -4 }, { 20043, 10, -4 }, { 1316, 10, -3 }, { -31446, 10, -4 } }, z { { -6058, 10, -4 }, { -9911, 10, -4 }, { 13269, 10, -4 }, { -3285, 10, -4 }, { -5955, 10, -4 }, { -1111, 10, -4 }, { 4756, 10, -4 }, { 3451, 10, -4 }, { -3771, 10, -4 }, { -449, 10, -4 }, { -3531, 10, -4 }, { 9101, 10, -4 }, { 4623, 10, -4 }, { -4369, 10, -4 }, { 5298, 10, -4 }, { -8666, 10, -4 }, { 12429, 10, -4 }, { -11686, 10, -4 }, { 1862, 10, -4 }, { 3186, 10, -4 }, { -1325, 10, -4 }, { 1529, 10, -4 }, { 1928, 10, -4 }, { 1797, 10, -4 }, { -3112, 10, -4 }, { -10541, 10, -4 }, { 17332, 10, -4 }, { 12926, 10, -4 }, { -12861, 10, -4 }, { 10384, 10, -4 }, { -16315, 10, -4 }, { -8527, 10, -4 }, { 15604, 10, -4 }, { 21297, 10, -4 }, { -17373, 10, -4 }, { -17703, 10, -4 }, { 3092, 10, -4 }, { 2721, 10, -4 }, { 11012, 10, -4 }, { 7729, 10, -4 }, { 6055, 10, -4 }, { 2638, 10, -4 }, { 15305, 10, -4 }, { -6374, 10, -4 }, { -9942, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001E39F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54236, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81819, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12166972 35 17603590733138750309", "12236239 1 17917712435746879611", "12403259 226 18339920416308188280", "12403260 363 18335138631791025860", "12422481 6 17561367240644123503", "12516196 113 18408886274095837129", "12623949 98 17988375801026339742", "12730499 353 18272373122404795698", "13533116 47 18342739611519342674", "13782708 43 18202283567791169622", "13862211 1 18408601483177916987", "14347332 77 18337106740061210134", "15196674 1 18409731716485117640", "17349148 13 17749396948871156359", "17492 89 18266458707567565030", "18222031 100 18335415803099814209", "18335252 98 18335146439641039794", "19489759 90 16950276317704663267", "200 152 18412544323522135147", "20028762 73 18060696195470869447", "21236236 1 18339081489168290729", "21267235 1 18409176501635921179", "21279426 13 18262514793448906607", "21682296 61 18341900632228213143", "220451 1 18060425745869794607", "23402539 116 18411418406424958383", "23522609 53 18054543328449281312", "23559900 14 18259992586852776146", "23569914 152 17257623653278593815", "23845131 108 17475808546056514361", "24771750 20 17320438099427463365", "283562 15 18335138653102702609", "314194 84 18341334487098198139", "34797466 226 16588037839161599223", "350125 39 18338239245943953344", "4340502 62 15267350629769064839", "465052 167 18273500065725440942", "5104073 3 18270961228946804184", "5283173 99 17895746297683811493", "59755656 215 18260265218197003426", "7495541 125 17632289081988154562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46798, 10, -2 }, { 1427, 10, -2 }, { 31, 10, -1 }, { 97, 10, -2 }, { 487, 10, -2 }, { 197, 10, -2 }, { -6, 10, -2 }, { -881, 10, -2 }, { 23, 10, -2 }, { -51, 10, -2 }, { 52, 10, -2 }, { 38, 10, -2 }, { -5, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 100207, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 60, 17, 79, 77, 33, 53, 71, 65, 27, 31, 42, 8, 20, 28, 37, 61, 9, 51, 78, 34, 70, 43, 58, 39, 44, 76, 69, 59, 25, 41, 46, 7, 75, 64, 47, 21, 49, 67, 26, 55, 12, 13, 16, 68, 50, 80, 74, 24, 52, 38, 14, 35, 56, 11, 45, 57, 32, 30, 40, 23, 54, 63, 5, 66, 29, 6, 48, 73, 15, 62, 3, 72, 22, 10, 36, 18, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.62", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.37", "2 -0.56", "20 0.28", "21 0.11", "22 0.23", "23 0.41", "24 0.04", "25 0.8", "3 -0.68", "4 -0.68", "41 0.4", "42 0.15", "43 0.4", "44 0.4", "45 0.4", "5 -0.68", "6 0.05", "7 -0.87", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "3 6 8 24 cation", "3 6 9 21 cation", "3 9 10 25 cation", "5 15 16 17 18 19 rings", "5 2 11 12 13 14 rings", "5 6 8 21 22 24 rings", "6 9 10 21 22 23 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }